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EquilibriumCrystalStructure_A_oC84_20_a10c_Cs__TE_541919942779_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_oC84_20_a10c v000
Description Computes the equilibrium crystal structure and energy for Cs in AFLOW crystal prototype A_oC84_20_a10c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, x1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9, x10, y10, z10, x11, y11, z11. The initial guess for these parameters is:
17.5749, 0.70379917, 2.5858924, 0.64050137, 0.88315945, 0.2640993, 0.99714469, 0.62568402, 0.40130147, 0.95789746, 0.86195941, 0.50108168, 0.89513689, 0.37025586, 0.47174879, 0.90204897, 0.1221326, 0.68101137, 0.87459823, 0.10893955, 0.25383228, 0.89899753, 0.88955899, 0.74613331, 0.79649594, 0.12630936, 0.44706418, 0.78710069, 0.87541628, 0.20957831, 0.80556114, 0.63934341, 0.49960848, 0.80072349, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Cs1_ICSD_109020/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:6ef2e86af75a7936
Species
The supported atomic species.
Cs
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor I Nikiforov
Maintainer I Nikiforov
Developer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2023
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_541919942779_000
Extended KIM ID
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EquilibriumCrystalStructure_A_oC84_20_a10c_Cs__TE_541919942779_000
Citable Link https://openkim.org/cite/TE_541919942779_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
ase


EAM_Dynamo__MD_120291908751_005
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000 view 4721504
Morse_Shifted__MD_552566534109_004
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cs__MO_187111446479_004 view 1172265
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cs__MO_256406354561_004 view 1294929
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cs__MO_999639780744_004 view 1758131
No Driver
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 view 5389904





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